propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate

C12H14F7NO3 — CID 91979210

IUPACpropyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
SMILESCCCOC(=O)[C@@H]1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F7NO3/c1-2-6-23-8(21)7-4-3-5-20(7)9(22)10(13,14)11(15,16)12(17,18)19/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyGRNGDZUDZHGQAW-ZETCQYMHSA-N
MW353.23 g/mol
LogP2.76
Rot. Bonds5

About propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate

propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate (PubChem CID 91979210) has the molecular formula C12H14F7NO3 and a molecular weight of 353.23 g/mol. Its IUPAC name is propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
PubChem CID91979210
Molecular FormulaC12H14F7NO3
Molecular Weight353.23 g/mol
Exact Mass353.09
IUPAC Namepropyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
SMILESCCCOC(=O)[C@@H]1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F7NO3/c1-2-6-23-8(21)7-4-3-5-20(7)9(22)10(13,14)11(15,16)12(17,18)19/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyGRNGDZUDZHGQAW-ZETCQYMHSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
CID 86238608
pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 91735081
nonyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 91735083
propyl 1-(2-oxopropanoyl)pyrrolidine-2-carboxylate
CID 20709685
1-O-(2-methoxyethyl) 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91725937
pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721436
tetradecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721468
2,2,3,3,3-pentafluoropropyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
CID 91724240
ethyl 1-(2-methoxy-2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 103021763
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 86586326
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
propyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711961

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate (CID 91979210) is propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate is CCCOC(=O)[C@@H]1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is GRNGDZUDZHGQAW-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14F7NO3/c1-2-6-23-8(21)7-4-3-5-20(7)9(22)10(13,14)11(15,16)12(17,18)19/h7H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 353.23 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91979210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).